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Results for “theoretical limits”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation functional is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange–correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional’s efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r 2 SCAN) , that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r 2 SCAN, and r 4 SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r 2 SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r 4 SCAN does.
Direct current magnetic Hall probe technique for measurement of field penetration in thin film superconductors for superconducting radio frequency resonators
Superconducting Radio Frequency (SRF) cavities used in particle accelerators are typically formed from or coated with superconducting materials. Currently, high purity niobium is the material of choice for SRF cavities that have been optimized to operate near their theoretical field limits. This brings about the need for significant R & D efforts to develop next generation superconducting materials that could outperform Nb and keep up with the demands of new accelerator facilities. To achieve high quality factors and accelerating gradients, the cavity material should be able to remain in the superconducting Meissner state under a high RF magnetic field without penetration of quantized magnetic vortices through the cavity wall. Therefore, the magnetic field at which vortices penetrate a superconductor is one of the key parameters of merit of SRF cavities. Techniques to measure the onset of magnetic field penetration on thin film samples need to be developed to mitigate the issues with the conventional magnetometry measurements that are strongly influenced by the film orientation and shape and edge effects. In this work, we report the development of an experimental setup to measure the field of full flux penetration through films and multi-layered superconductors. Our system combines a small superconducting solenoid that can generate a magnetic field of up to 500 mT at the sample surface and three Hall probes to detect the full flux penetration through the superconductor. We report this setup can be used to study alternative materials that could potentially outperform niobium, as well as superconductor–insulator–superconductor (SIS) multilayer coatings on niobium.
Grid resolution requirement of chemical explosive mode analysis for large eddy simulations of premixed turbulent combustion
Full Article Figures & data References Citations Metrics Reprints & Permissions Read this article Abstract The grid resolution requirement for trustworthy Chemical Explosive Mode Analysis (CEMA) in Large Eddy Simulation (LES) of premixed turbulent combustion is proposed. Explicit filtering, to emulate the effect of the LES filter, is applied to one-dimensional laminar flame and three-dimensional planar turbulent flames across a wide range of Karlovitz numbers (5 - 239). The identification of the flame front by CEMA is found relatively insensitive to the cell size (Δ), while the combustion mode identification shows more significant sensitivity. Specifically, increasing Δ falsely enhances the auto-ignition and local extinction modes and suppresses the diffusion-assisted mode. Limited dependence of the CEMA performance on the turbulent combustion regime (Karlovitz number) is observed. A simple grid size criterion for reliable CEMA mode identification in LES is proposed as Δ ≲ δ L /2; The criterion can be relaxed to Δ ≲ δ L in the laminar flame limit. Furthermore, theoretical analysis is conducted on an idealised chemistry-diffusion system. The effects of the filtering process and turbulence on the local combustion mode are demonstrated, which is consistent with the numerical observations. Further, by incorporating turbulent combustion models in CEMA, potential improvement in identifying local combustion modes can be expected.
Stellar multiplicity and stellar rotation: insights from APOGEE
ABSTRACT We measure rotational broadening in spectra taken by the Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey to characterize the relationship between stellar multiplicity and rotation. We create a sample of 2786 giants and 24 496 dwarfs with stellar parameters and multiple radial velocities from the APOGEE pipeline, projected rotation speeds vsin i determined from our own pipeline, and distances, masses, and ages measured by Sanders & Das. We use the statistical distribution of the maximum shift in the radial velocities, ΔRVmax, as a proxy for the close binary fraction to explore the interplay between stellar evolution, rotation, and multiplicity. Assuming that the minimum orbital period allowed is the critical period for Roche Lobe overflow and rotational synchronization, we calculate theoretical upper limits on expected vsin i and ΔRVmax values. These expectations agree with the positive correlation between the maximum ΔRVmax and vsin i values observed in our sample as a function of log(g). We find that the fast rotators in our sample have a high occurrence of short-period [log(P/d) ≲ 4] companions. We also find that old, rapidly rotating main-sequence stars have larger completeness-corrected close binary fractions than their younger peers. Furthermore, rapidly rotating stars with large ΔRVmax consistently show differences of 1–10 Gyr between the predicted gyrochronological and measured isochronal ages. These results point towards a link between rapid rotation and close binarity through tidal interactions. We conclude that stellar rotation is strongly correlated with stellar multiplicity in the field, and caution should be taken in the application of gyrochronology relations to cool stars.
Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering
The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.
Study of Se and Cl segregation in poly-crystalline CdSeTe
CdTe based thin film solar cells have shown to be competitive in terms of efficiency and low cost, but the polycrystalline structure and low minority carrier lifetime constrain CdTe based devices from reaching the theoretical efficiency limit. In this work, the effect of Se and Cl segregation in polycrystalline CdSeTe photovoltaic devices was studied. We demonstrated using two-photon time-resolved photoluminescence (TRPL) that the Se alloyed CdSeTe absorber layer shows high minority carrier lifetime, and used density functional theory (DFT) calculations to explain the origin of such high lifetime.
Luminescent Solar Concentrator Tandem-on-Silicon with above 700mV Passivated Contact Silicon Bottom Cell
Luminescent solar concentrator (LSC) tandem-on-silicon (Si) provides a route towards achieving higher than 30% overall efficiency which can overcome the theoretical efficiency limit of a single junction Si cell. Here, we present optical coupling and performance of high Voc passivated contact Si bottom cell for LSC tandem-on-Si where the top module consists of highly efficient luminophores and an array of micro InGaP cells embedded in a poly (lauryl methacrylate) waveguide. In this device configuration, InGaP cell area coverage is only ~0.5% of the total LSC area which significantly reduces the high cost III-V material usage. The performance of Si sub-cell is investigated under LSC spectrum and is compared against the measurement done under 1 um thick InGaP filter which mimics the spectrum seen by Si bottom cell in a conventional III-V/Si tandem. V oc of greater than 700 mV has been observed for the passivated contact Si bottom cell in these tandem applications.
Quantum biology revisited
Photosynthesis is a highly optimized process from which valuable lessons can be learned about the operating principles in nature. Its primary steps involve energy transport operating near theoretical quantum limits in efficiency. Recently, extensive research was motivated by the hypothesis that nature used quantum coherences to direct energy transfer. This body of work, a cornerstone for the field of quantum biology, rests on the interpretation of small-amplitude oscillations in two-dimensional electronic spectra of photosynthetic complexes. This Review discusses recent work reexamining these claims and demonstrates that interexciton coherences are too short lived to have any functional significance in photosynthetic energy transfer. Instead, the observed long-lived coherences originate from impulsively excited vibrations, generally observed in femtosecond spectroscopy. These efforts, collectively, lead to a more detailed understanding of the quantum aspects of dissipation. Nature, rather than trying to avoid dissipation, exploits it via engineering of exciton-bath interaction to create efficient energy flow.
Bifacial all-perovskite tandem solar cells
The efficiency of all-perovskite tandem devices falls far below theoretical efficiency limits, mainly because a widening bandgap fails to increase open-circuit voltage. We report on a bifacial all-perovskite tandem structures with an equivalent efficiency of 29.3% under back-to-front irradiance ratio of 30. This increases energy yield and reduces the required bandgap of a wide-bandgap cell. Open-circuit voltage deficit is therefore minimized, although its performance under only front irradiance is not ideal. The bifacial device needs a sputtered rear transparent electrode, which could reduce photon path length and deteriorate stability of Pb-Sn perovskites. Embedding a light-scattering micrometer-sized particle layer into perovskite to trap light, effectively increases absorptance by 5 to 15% in the infrared region. Using a nonacidic hole transport layer markedly stabilizes the hole-extraction interface by avoiding proton-accelerated formation of iodine. These two strategies together increase efficiency of semitransparent Pb-Sn cells from 15.6 to 19.4%, enabling fabrication of efficient bifacial all-perovskite tandem devices.
Cryogenic thermal modeling of microwave high density signaling
Superconducting quantum computers require microwave control lines running from room temperature to the mixing chamber of a dilution refrigerator. Adding more lines without preliminary thermal modeling to make predictions risks overwhelming the cooling power at each thermal stage. In this paper, we investigate the thermal load of SC-086/50-SCN-CN semi-rigid coaxial cable, which is commonly used for the control and readout lines of a superconducting quantum computer, as we increase the number of lines to a quantum processor. We investigate the makeup of the coaxial cables, verify the materials and dimensions, and experimentally measure the total thermal conductivity of a single cable as a function of the temperature from cryogenic to room temperature values. We also measure the cryogenic DC electrical resistance of the inner conductor as a function of temperature, allowing for the calculation of active thermal loads due to Ohmic heating. Fitting this data produces a numerical thermal conductivity function used to calculate the static heat loads due to thermal transfer within the wires resulting from a temperature gradient. The resistivity data is used to calculate active heat loads, and we use these fits in a cryogenic model of a superconducting quantum processor in a typical Bluefors XLD1000-SL dilution refrigerator, investigating how the thermal load increases with processor sizes ranging from 100 to 225 qubits. We conclude that the theoretical upper limit of the described architecture is approximately 200 qubits. However, including an engineering margin in the cooling power and the available space for microwave readout circuitry at the mixing chamber, the practical limit is approximately 140 qubits.
Theoretical justification for heat flux limiter 0.15
In this section, we describe a semi-nonlocal kinetic model for the electron heat flux. The model has no free parameters. It takes the more physically motivated approach of placing a limiter on the perturbation to the electron distribution function, rather than the usual ad-hoc limiter on the heat flux. If the kinetic model is fitted by a heat flux limiter model, we find that the higher value of f e = 0.15 is a much closer fit than other models with f e ≃ 0.02.
Wave Prediction using X-Band Radar (Final Summary Report)
Model Predictive Control (MPC) is the best controls framework available to wave energy today. It allows for the maximization of energy yield from a WEC system while respecting various constraints and losses in the system. This type of constrained optimization is a critical capability for the techno-economic optimization of WEC devices and is difficult to do effectively with causal controls frameworks. MPC requires a future prediction of wave excitation forces, requiring wave prediction on a future time horizon of up to 30 seconds. The future horizon required is highly dependent on the WEC and PTO type available. To our knowledge no-one has been able to implement MPC on a WEC device at sea, due to the fact that phase-resolved wave-prediction is not a capability that has been sufficiently developed to date. The key objectives of this project are focused on developing “industry-ready” wave prediction technology building blocks that can be applied to a wide range of different wave energy conversion topologies. Our collaborative work with device developers has demonstrated that the level of improvement attainable for any particular device is heavily dependent on the device and PTO topology chosen. The range of annual average power capture improvements is on the order of 10% to over 100%. However, the important aspect is that we can get within about 10% of theoretical upper limits even when considering errors in the wave prediction and more importantly, we can optimize performance while respecting various constraints such as motion amplitude or peak structural loads. The combination of improved performance while limiting structural loads has a net effect of reducing the levelized cost of energy from these emerging technologies and allows us to design control laws that meet an economic optimum. Efforts under a previous project on controls has focused on developing a set of wave-prediction algorithms that work by leveraging a network of wave sensing measurement buoys that are equipped with real-time telemetry. The present work is focusing primarily on using X-band radar to measure the wave-field around the WEC to predict the future excitation forces on the structure and combining the measurements of these different sources to create improvements in the wave-prediction accuracy.
Diagnosing and overcoming recombination and resistive losses in non-silicon solar cells using a silicon-inspired characterization platform
This project aimed to generate the characterization tools needed for accurate and systematic loss analysis in non-silicon photovoltaic solar cell technologies and, through the use of these tools and analysis techniques, contribute to the development of a novel class of hetero-contacts to II-VI absorbers, with the final goal of demonstrating record-breaking CdSeTe devices. CdSeTe solar cells provide a prime example of the potential impact of the techniques we proposed to develop and implement: record poly-CdSeTe cells have bandgap-voltage deficits (W oc ) of approximately 550 mV, as compared with below 400 mV for all other mature PV technologies. Similarly, these record CdSeTe devices have FFs below 80%, when other mature cells are near or above 85%. Frustratingly, a systematic identification of the origin of these sub-par performances—for example recombination or resistive losses—has been lacking, thus slowing down the development of these technologies. Similarly, it is often asserted that CdSeTe cells need a better back (hole) contact. Although most believe this is true, no one knew—at the start of this project—how high the V oc and FF could be for a given cell if it had a perfect back contact. Such characterization techniques and loss analysis methods exist and are routinely performed on c-Si solar cells (e.g. injection-dependent lifetime, Suns-V oc , transfer length method, etc). Over the years, they have been instrumental in the development of silicon devices that operate at 91% of their theoretical (Auger) limit. Lifetime testing, and the associated reconstruction of the implied-J-V curve, can moreover be performed at every cell-processing step, thus allowing a direct peek into the impact of that step on cell performance. Therefore, adapting these techniques and tools to non-Si devices would greatly improve their learning rate. In this project, we developed a Suns-ERE technique—the equipment, methodology, and know-how—to measure the implied-J-V curve, the pseudo-J-V curve, and the actual J-V curve of a thin-film solar cell, allowing an accurate assessment of the quality of the bulk material and its surface passivation, the selectivity of the contact, and its resistivity. We used this technique to show that the absorber of present CdSeTe solar cells is capable of achieving 1 V Voc,, that passivation layers exist (e.g., Al2O3) that can support such high voltages, and that the barrier is identifying contact layers that are both passivating and carrier-selective. The characterization platform created in this project and the understanding generated using it will accelerate the progress of non-silicon PV technologies. In particular, the project will contribute to CdSeTe solar cells with Voc > 1 V and cell efficiency > 24%. Such cells provide a pathway to module-level efficiencies >23%. As CdSeTe presently competes with silicon on module cost (in $\$ $/W) and yet has significantly more room for efficiency gains, the potential for LCOE reduction is particularly large. For example, CdTe modules with an efficiency of 21% would allow an LCOE below $\$ $0.04kWh -1 in average US climates.
Quench Propagation On Rare-Earth Barium Copper Oxide (REBCO) Tape
Rare-earth barium copper oxide (REBCO) high-temperature superconductors can carry high currents with zero electrical resistance, enabling applications in high-field magnets, energy systems, and fusion devices. However, localized losses of superconductivity, known as quenches, pose a severe risk due to REBCO’s mechanical brittleness and slow quench propagation, complicating early detection. This work investigates quench propagation and thermal response through controlled experiments. A segmented REBCO tape soldered onto a printed circuit board (PCB) with multiple voltage taps and temperature sensors was submerged in liquid nitrogen at 77 K. In the first test, current ramping produced a quench near 360 A, consistent with theoretical current limits, but resulted in local burnout. In the second test, a heater-induced quench at 300 A propagated bidirectionally with velocities ranging from 164–226 mm/s. These results provide critical parameters for improving REBCO quench detection and protection system design while accounting for REBCO’s limited bendability.
Quench Propagation on Rare-Earth Barium Copper Oxide (REBCO) Tape
Rare-earth barium copper oxide (REBCO) high-temperature superconductors can carry high currents with zero electrical resistance, enabling applications in high-field magnets, energy systems, and fusion devices. However, the localized losses of superconductivity called a quench pose a severe risk due to REBCO’s mechanical brittleness and slow quench propagation, hence complicating early detection. This work investigates quench propagation and thermal response through controlled experiments. A segmented REBCO tape soldered on a PCB with multiple voltage taps and temperature sensors was submerged in liquid nitrogen at 77 K. In the first test, current ramping produced a quench near 360 A, consistent with theoretical current limits but resulted in a local burn. In the second test, a heater-induced quench at 300 A propagated bidirectionally with measured velocities ranging from 164–226 mm/s. These measurements provide critical parameters for improving REBCO quench detection and protection system design with accounts for REBCO's limited bendability.
Development and Evaluation of Velocity Predictive Optimal Energy Management Strategies in Intelligent and Connected Hybrid Electric Vehicles
In this study, a thorough and definitive evaluation of Predictive Optimal Energy Management Strategy (POEMS) applications in connected vehicles using 10 to 20 s predicted velocity is conducted for a Hybrid Electric Vehicle (HEV). The presented methodology includes synchronous datasets gathered in Fort Collins, Colorado using a test vehicle equipped with sensors to measure ego vehicle position and motion and that of surrounding objects as well as receive Infrastructure to Vehicle (I2V) information. These datasets are utilized to compare the effect of different signal categories on prediction fidelity for different prediction horizons within a POEMS framework. Multiple artificial intelligence (AI) and machine learning (ML) algorithms use the collected data to output future vehicle velocity prediction models. The effects of different combinations of signals and different models on prediction fidelity in various prediction windows are explored. All of these combinations are ultimately addressed where the rubber meets the road: fuel economy (FE) enabled from POEMS. FE optimization is performed using Model Predictive Control (MPC) with a Dynamic Programming (DP) optimizer. FE improvements from MPC control at various prediction time horizons are compared to that of full-cycle DP. All FE results are determined using high-fidelity simulations of an Autonomie 2010 Toyota Prius model. The full-cycle DP POEMS provides the theoretical upper limit on fuel economy (FE) improvement achievable with POEMS but is not currently practical for real-world implementation. Perfect prediction MPC (PP-MPC) represents the upper limit of FE improvement practically achievable with POEMS. Real-Prediction MPC (RP-MPC) can provide nearly equivalent FE improvement when used with high-fidelity predictions. Constant-Velocity MPC (CV-MPC) uses a constant speed prediction and serves as a “null” POEMS. Results showed that RP-MPC, enabled by high-fidelity ego future speed prediction, led to significant FE improvement over baseline nearly matching that of PP-MPC.
Demonstration of VOC Fenceline Sensors and Canister Grab Sampling near Chemical Facilities in Louisville, Kentucky
Experimental fenceline sensor pods (SPods) fitted with 30 s duration canister grab sampling (CGS) systems were deployed at a site near chemical facilities in Louisville, KY, from 4 June 2018 to 5 January 2020. The objective of the study was to better understand lower cost 10.6 eV photoionization detector (PID)-based volatile organic compound (VOC) sensors and investigate their utility for near-source emissions detection applications. Prototype SPods containing PID sensor elements from two different manufacturers yielded between 78% and 86% valid data over the study, producing a dataset of over 120,000 collocated pair fenceline measurements averaged into 5-min datapoints. Ten-second time-resolved SPod data from an elevated fenceline sensor signal day are presented, illustrating source emission detections from the direction of a facility 500 m west of the monitoring site. An SPod-triggered CGS acquired in the emission plume on this day contained elevated concentrations of 1,3-butadiene and cyclohexane (36 parts per billion by volume (ppbv) and 637 ppbv, respectively), compounds known to be emitted by this facility. Elevated concentrations of these compounds were observed in a subset of the 61 manual and triggered CGS grab samples acquired during the study, with winds from the west. Using novel wind-resolved visualization and normalization approaches described herein, the collocated pair SPod datasets exhibited similarity in emission source signature. With winds from the west, approximately 50% of SPod readings were above our defined theoretical detection limit indicating persistent measurable VOC signal at this site. Overall, this 19-month study demonstrated reasonable prototype SPod operational performance indicating that improved commercial forms of lower cost PID sensors could be useful for select VOC fenceline monitoring applications.